2-prop-2-enoxyacetic acid

C5H8O3 — CID 10997006

IUPAC2-prop-2-enoxyacetic acid
SMILESC=CCOCC(=O)O
InChIInChI=1S/C5H8O3/c1-2-3-8-4-5(6)7/h2H,1,3-4H2,(H,6,7)
InChIKeyQXWUJRONCAPLLL-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.27
Rot. Bonds4

About 2-prop-2-enoxyacetic acid

2-prop-2-enoxyacetic acid (PubChem CID 10997006) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is 2-prop-2-enoxyacetic acid.

Molecular Properties

Compound Name2-prop-2-enoxyacetic acid
PubChem CID10997006
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name2-prop-2-enoxyacetic acid
SMILESC=CCOCC(=O)O
InChIInChI=1S/C5H8O3/c1-2-3-8-4-5(6)7/h2H,1,3-4H2,(H,6,7)
InChIKeyQXWUJRONCAPLLL-UHFFFAOYSA-N
XLogP0.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoxyacetic acid?
The IUPAC name of 2-prop-2-enoxyacetic acid (CID 10997006) is 2-prop-2-enoxyacetic acid.
What is the SMILES notation for 2-prop-2-enoxyacetic acid?
The canonical SMILES for 2-prop-2-enoxyacetic acid is C=CCOCC(=O)O.
What is the InChIKey of 2-prop-2-enoxyacetic acid?
The InChIKey is QXWUJRONCAPLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-2-3-8-4-5(6)7/h2H,1,3-4H2,(H,6,7).
What are the key properties of 2-prop-2-enoxyacetic acid?
2-prop-2-enoxyacetic acid has a molecular weight of 116.12 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoxyacetic acid is sourced from PubChem (CID 10997006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).